 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | P(O)(=O)(CC(CCC(=O)[O-])C(=O)[O-])CC(CCC(=O)[O-])C(=O)[O-] |
| InChI: | InChI=1/C12H19O10P/c13-9(14)3-1-7(11(17)18)5-23(21,22)6-8(12(19)20)2-4-10(15)16/h7-8H,1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H,21,22)/p-4/t7-,8-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=10.1572 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 350.216 g/mol | logS: 0.28286 | SlogP: -6.021 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0513141 | Sterimol/B1: 2.96181 | Sterimol/B2: 4.24021 | Sterimol/B3: 4.38862 | |||
| Sterimol/B4: 4.75982 | Sterimol/L: 16.9407 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 550.615 | Positive charged surface: 236.207 | Negative charged surface: 314.408 | Volume: 276.375 | |||
| Hydrophobic surface: 163.542 | Hydrophilic surface: 387.073 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 8 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
|
